#!/usr/bin/env python
#    dft_rspexci_sym
#    --------------------
#    Molecule:         H2O
#    Wave Functions:   DFT B3LYP / cc-pVDZ
#    Test Purpose:     DFT B3LYP response test with symmetry:
#                      excitation energies

import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dalton import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()
f.add(string = 'Final DFT energy',
      rel_tolerance = 1.0e-8)

f.add(string = '@ Excitation energy :',
      abs_tolerance = 1.0e-5)

f.add(string = '@ Overlap diagnostic LAMBDA =',
      abs_tolerance = 1.0e-4)

test.run(['dft_rspexci_sym.dal'], ['H2O_cc-pVDZ_sym.mol'], f={'out': f})
test.run(['dft_rspexci_nosym.dal'], ['H2O_cc-pVDZ_nosym.mol'], f={'out': f})

sys.exit(test.return_code)
